5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

C101H105Cl4F6N25 — CID 159572610

About 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 159572610) has the molecular formula C101H105Cl4F6N25 and a molecular weight of 1924.93 g/mol. Its IUPAC name is 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 159572610
• Molecular Formula: C101H105Cl4F6N25
• Molecular Weight: 1924.93 g/mol
• Exact Mass: 1921.76
• IUPAC Name: 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
• SMILES: C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2cccc2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2ccnc2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCC(F)(F)CC2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCc3ccccc3C2)c1F
• InChI: InChI=1S/C29H30ClFN6.C25H28ClF3N6.C24H24ClFN6.C23H23ClFN7/c1-16-17-6-8-19(9-7-17)22(16)13-24-25(31)29(37-11-10-18-4-2-3-5-20(18)15-37)34-28(33-24)26-23-12-21(30)14-32-27(23)36-35-26;1-13-14-2-4-15(5-3-14)17(13)11-19-20(27)24(35-8-6-25(28,29)7-9-35)32-23(31-19)21-18-10-16(26)12-30-22(18)34-33-21;1-13-14-4-6-15(7-5-14)17(13)11-19-20(26)24(32-8-2-3-9-32)29-23(28-19)21-18-10-16(25)12-27-22(18)31-30-21;1-12-13-2-4-14(5-3-13)16(12)9-18-19(25)23(32-7-6-26-11-32)29-22(28-18)20-17-8-15(24)10-27-21(17)31-30-20/h2-5,12,14,16-17,19,22H,6-11,13,15H2,1H3,(H,32,35,36);10,12-15,17H,2-9,11H2,1H3,(H,30,33,34);2-3,8-10,12-15,17H,4-7,11H2,1H3,(H,27,30,31);6-8,10-14,16H,2-5,9H2,1H3,(H,27,30,31)/t16-,17?,19?,22+;2*13-,14?,15?,17+;12-,13?,14?,16+/m0000/s1
• InChIKey: MHZWDLKUANKUPB-AJSFOLKJSA-N
• XLogP: 23.06
• TPSA: 298.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.93
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 159572610) is 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2cccc2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2ccnc2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCC(F)(F)CC2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCc3ccccc3C2)c1F.

What is the InChIKey of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is MHZWDLKUANKUPB-AJSFOLKJSA-N. The full InChI is InChI=1S/C29H30ClFN6.C25H28ClF3N6.C24H24ClFN6.C23H23ClFN7/c1-16-17-6-8-19(9-7-17)22(16)13-24-25(31)29(37-11-10-18-4-2-3-5-20(18)15-37)34-28(33-24)26-23-12-21(30)14-32-27(23)36-35-26;1-13-14-2-4-15(5-3-14)17(13)11-19-20(27)24(35-8-6-25(28,29)7-9-35)32-23(31-19)21-18-10-16(26)12-30-22(18)34-33-21;1-13-14-4-6-15(7-5-14)17(13)11-19-20(26)24(32-8-2-3-9-32)29-23(28-19)21-18-10-16(25)12-27-22(18)31-30-21;1-12-13-2-4-14(5-3-13)16(12)9-18-19(25)23(32-7-6-26-11-32)29-22(28-18)20-17-8-15(24)10-27-21(17)31-30-20/h2-5,12,14,16-17,19,22H,6-11,13,15H2,1H3,(H,32,35,36);10,12-15,17H,2-9,11H2,1H3,(H,30,33,34);2-3,8-10,12-15,17H,4-7,11H2,1H3,(H,27,30,31);6-8,10-14,16H,2-5,9H2,1H3,(H,27,30,31)/t16-,17?,19?,22+;2*13-,14?,15?,17+;12-,13?,14?,16+/m0000/s1.

What are the key properties of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 1924.93 g/mol, XLogP of 23.06, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-imidazol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyrrol-1-ylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 159572610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).